Crystal structure of copper(II)complex with a new aminocarboxylateligand.3-hydroxyl-1,5-diazacycloheptane-N,N'-diacetate,C,H4CuN2O,·H2O,M,=311.78 is reported.It crystallizes in orthorhombic Pna2i with a=13.34...Crystal structure of copper(II)complex with a new aminocarboxylateligand.3-hydroxyl-1,5-diazacycloheptane-N,N'-diacetate,C,H4CuN2O,·H2O,M,=311.78 is reported.It crystallizes in orthorhombic Pna2i with a=13.340(4),6=8.127(1),c=10.583(4)A,V=1147.2(7)A3,Z=4,D.=1.805g/cm3,μ=19.287em-1(MoKa),F(000)=644.The final R and Rgare 0.049 and 0.065 for 888observed reflections with 123o(1).The result of X-ray structure determination showsthat the Cu(I)forms a planar complex with two oxygen atoms and two nitrogenatoms of the ligand.展开更多
C12H16N2O5S,Mr=300.34,monbclinic,P21,a=12.748(4),b=5.240(1),c=21.356(4)(?);β=93.28(2)°,V=1428.1(7)(?)3.Z=4,Dc=1.397gcm-3,λ=0.71073(?).Full matrix least-squares refinement,final R=0.042,Rw=0.045 for 2050 unique ...C12H16N2O5S,Mr=300.34,monbclinic,P21,a=12.748(4),b=5.240(1),c=21.356(4)(?);β=93.28(2)°,V=1428.1(7)(?)3.Z=4,Dc=1.397gcm-3,λ=0.71073(?).Full matrix least-squares refinement,final R=0.042,Rw=0.045 for 2050 unique reflexions with I≥3σ(I).The two molecules in the asymmetric unit are connected by two hydrogen bonds to form a dimer.展开更多
C_(18)H_(18)O_(6)·H_(2)O,Mr=348.34,cis-isomer:orthorhombic,Cmc21,a=16.421(3),6=11.978(1),c=8.624(1)(?),V=1696.2(?)3,Z=4,Dc=1.293 gcm-3,λ(MoKα)=0.71073(?),μ=0.911cm-1,F(000)=763,R=0.043,Rw=0.042 for 769 unique ...C_(18)H_(18)O_(6)·H_(2)O,Mr=348.34,cis-isomer:orthorhombic,Cmc21,a=16.421(3),6=11.978(1),c=8.624(1)(?),V=1696.2(?)3,Z=4,Dc=1.293 gcm-3,λ(MoKα)=0.71073(?),μ=0.911cm-1,F(000)=763,R=0.043,Rw=0.042 for 769 unique observed reflections.trans-Isomer:orthorhombic,Cmc21,a=16.503(2),b=12.297(2),c=8.557(3)(?).V=1736(?)3,Z=4,Dc=1.271 gem-3,λ(MoKα)=0.71073(?),μ=0.892cm-1,F(000)=736,R=0.048,Rw=0.046 for 551 unique observed reflections.The configurations of the two molecules appear as butterflies.There is a Cm symmetry in the molecule of each isomer.展开更多
文摘Crystal structure of copper(II)complex with a new aminocarboxylateligand.3-hydroxyl-1,5-diazacycloheptane-N,N'-diacetate,C,H4CuN2O,·H2O,M,=311.78 is reported.It crystallizes in orthorhombic Pna2i with a=13.340(4),6=8.127(1),c=10.583(4)A,V=1147.2(7)A3,Z=4,D.=1.805g/cm3,μ=19.287em-1(MoKa),F(000)=644.The final R and Rgare 0.049 and 0.065 for 888observed reflections with 123o(1).The result of X-ray structure determination showsthat the Cu(I)forms a planar complex with two oxygen atoms and two nitrogenatoms of the ligand.
文摘C12H16N2O5S,Mr=300.34,monbclinic,P21,a=12.748(4),b=5.240(1),c=21.356(4)(?);β=93.28(2)°,V=1428.1(7)(?)3.Z=4,Dc=1.397gcm-3,λ=0.71073(?).Full matrix least-squares refinement,final R=0.042,Rw=0.045 for 2050 unique reflexions with I≥3σ(I).The two molecules in the asymmetric unit are connected by two hydrogen bonds to form a dimer.
文摘C_(18)H_(18)O_(6)·H_(2)O,Mr=348.34,cis-isomer:orthorhombic,Cmc21,a=16.421(3),6=11.978(1),c=8.624(1)(?),V=1696.2(?)3,Z=4,Dc=1.293 gcm-3,λ(MoKα)=0.71073(?),μ=0.911cm-1,F(000)=763,R=0.043,Rw=0.042 for 769 unique observed reflections.trans-Isomer:orthorhombic,Cmc21,a=16.503(2),b=12.297(2),c=8.557(3)(?).V=1736(?)3,Z=4,Dc=1.271 gem-3,λ(MoKα)=0.71073(?),μ=0.892cm-1,F(000)=736,R=0.048,Rw=0.046 for 551 unique observed reflections.The configurations of the two molecules appear as butterflies.There is a Cm symmetry in the molecule of each isomer.
